CID 21745510

(3-ethynylphenyl)urea

Structural Information

Molecular Formula
C9H8N2O
SMILES
C#CC1=CC(=CC=C1)NC(=O)N
InChI
InChI=1S/C9H8N2O/c1-2-7-4-3-5-8(6-7)11-9(10)12/h1,3-6H,(H3,10,11,12)
InChIKey
JXYKVQKWRHFXCJ-UHFFFAOYSA-N
Compound name
(3-ethynylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

160.06366 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 138.6
[M+Na]+ 183.05288 147.7
[M-H]- 159.05638 140.3
[M+NH4]+ 178.09748 156.1
[M+K]+ 199.02682 144.1
[M+H-H2O]+ 143.06092 126.6
[M+HCOO]- 205.06186 157.8
[M+CH3COO]- 219.07751 189.3
[M+Na-2H]- 181.03833 142.8
[M]+ 160.06311 130.3
[M]- 160.06421 130.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe